7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid

C21H24F4O3 — CID 70006218

IUPAC7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H24F4O3/c22-18-11-10-16(21(23,24)25)13-15(18)8-7-14-9-12-19(26)17(14)5-3-1-2-4-6-20(27)28/h7-8,10-11,13-14,17H,1-6,9,12H2,(H,27,28)/t14-,17+/m1/s1
InChIKeyNRSVZKUFIXJCGW-PBHICJAKSA-N
MW400.41 g/mol
LogP5.88
Rot. Bonds9

About 7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid

7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 70006218) has the molecular formula C21H24F4O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID70006218
Molecular FormulaC21H24F4O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H24F4O3/c22-18-11-10-16(21(23,24)25)13-15(18)8-7-14-9-12-19(26)17(14)5-3-1-2-4-6-20(27)28/h7-8,10-11,13-14,17H,1-6,9,12H2,(H,27,28)/t14-,17+/m1/s1
InChIKeyNRSVZKUFIXJCGW-PBHICJAKSA-N
XLogP5.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid (CID 70006218) is 7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is NRSVZKUFIXJCGW-PBHICJAKSA-N. The full InChI is InChI=1S/C21H24F4O3/c22-18-11-10-16(21(23,24)25)13-15(18)8-7-14-9-12-19(26)17(14)5-3-1-2-4-6-20(27)28/h7-8,10-11,13-14,17H,1-6,9,12H2,(H,27,28)/t14-,17+/m1/s1.
What are the key properties of 7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 400.41 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70006218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).